Geometry & MOs

Info

ID:	443696
PubChem CID:	135259777
Reduced:	O2N4C29H42 (1)
Stoich.:	A2B4C29D42 (1)
Weight, g/mol:	422.106706
ΔH_f, kcal/mol:	-54.53
Dipole, Da:	6.03
IP(EA), eV:	-8.34(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

CCN1CCN(CC1)CC2=CC(=CC=C2)CN3[C@@H](CN(C[C@@H]3C)CCC4=CC=C(C=C4)C(=O)O)C

DOS

IR

Vibrations